3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid

C10H19O5PS2 — CID 121267610

IUPAC3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(C(=O)S)P(=S)(OC)OC
InChIInChI=1S/C10H19O5PS2/c1-5-10(6-2,9(12)13)7(8(11)17)16(18,14-3)15-4/h7H,5-6H2,1-4H3,(H,11,17)(H,12,13)
InChIKeyXIYNYXGTLDBALA-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.30
Rot. Bonds8

About 3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid

3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid (PubChem CID 121267610) has the molecular formula C10H19O5PS2 and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid
PubChem CID121267610
Molecular FormulaC10H19O5PS2
Molecular Weight314.37 g/mol
Exact Mass314.04
IUPAC Name3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(C(=O)S)P(=S)(OC)OC
InChIInChI=1S/C10H19O5PS2/c1-5-10(6-2,9(12)13)7(8(11)17)16(18,14-3)15-4/h7H,5-6H2,1-4H3,(H,11,17)(H,12,13)
InChIKeyXIYNYXGTLDBALA-UHFFFAOYSA-N
XLogP2.30
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid?
The IUPAC name of 3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid (CID 121267610) is 3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid.
What is the SMILES notation for 3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid?
The canonical SMILES for 3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid is CCC(CC)(C(=O)O)C(C(=O)S)P(=S)(OC)OC.
What is the InChIKey of 3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid?
The InChIKey is XIYNYXGTLDBALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O5PS2/c1-5-10(6-2,9(12)13)7(8(11)17)16(18,14-3)15-4/h7H,5-6H2,1-4H3,(H,11,17)(H,12,13).
What are the key properties of 3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid?
3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid has a molecular weight of 314.37 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid is sourced from PubChem (CID 121267610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).